Kersti Hermansson

Learn More
1. INTRODUCTION Zinc oxide is used in nanoparticle applications, for instance in mesoporous metal oxide electrodes and as a component in dye-sensitized solar cells. It has shown great potential in the production of self-assembled nanostructures for use in functional nano devices, e.g. gas sensors. 1,2 ZnO or ZnO-containing compounds catalyze a number of(More)
We assess the consequences of the interface model-embedded-cluster or periodic-slab model-on the ability of DFT calculations to describe charge transfer (CT) in a particularly challenging case where periodic-slab calculations indicate a delocalized charge-transfer state. Our example is Cu atom adsorption on ZnO(10(1)0), and in fact the periodic slab(More)
Structure and adsorption energy of carbon monoxide molecules adsorbed on the Pt(111) surfaces with various CO coverages in water as well as work function of the whole systems at room temperature of 298 K were studied by means of a hybrid method that combines classical molecular dynamics and density functional theory. We found that when the coverage of CO is(More)
To enable large-scale reactive dynamic simulations of copper oxide/water and copper ion/water interactions we have extended the ReaxFF reactive force field framework to Cu/O/H interactions. To this end, we employed a multistage force field development strategy, where the initial training set (containing metal/metal oxide/metal hydroxide condensed phase data(More)
  • 1